(1-{1-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}propan-2-yl)dimethylamine

• ChemBase编号: 693702
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(nc(n1)Cc1cc(c(cc1)OC)OC)C(C)(C)C)CC(N(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1nn(c(n1)CC(N(C)C)C)C(C)(C)C
• InChI: InChI=1S/C20H32N4O2/c1-14(23(5)6)11-19-21-18(22-24(19)20(2,3)4)13-15-9-10-16(25-7)17(12-15)26-8/h9-10,12,14H,11,13H2,1-8H3
• InChIKey: YKAKTZGKRXEXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-tert-butyl-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-5-yl}propan-2-yl)dimethylamine
• IUPAC传统名: (1-{2-tert-butyl-5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-3-yl}propan-2-yl)dimethylamine
• 别名: 1-[1-tert-butyl-3-(3,4-dimethoxybenzyl)-1H-1,2,4-triazol-5-yl]-N,N-dimethylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.055781394
• LogD (pH = 7.4): 1.7699825
• Log P: 3.213966
• 摩尔折射率: 117.2017 cm^3
• 极化性: 40.58183 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.29
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 8